Class Orbitals

java.lang.Object
org.openscience.cdk.math.qm.Orbitals

public class Orbitals extends Object
This class represents a set of orbitals
Author:
Stephan Michels <stephan@vern.chem.tu-berlin.de>
Source code:
main
Belongs to CDK module:
qm
Created on:
2001-06-14
  • Constructor Details

    • Orbitals

      public Orbitals(IBasis basis)
      Constructs orbitals with a specified base set
    • Orbitals

      public Orbitals(IBasis basis, Matrix C)
      Constructs orbitals with a specified base set and a coefficient matrix
  • Method Details

    • setCoefficients

      public void setCoefficients(Matrix C)
      Set a coefficient matrix
    • getCoefficients

      public Matrix getCoefficients()
      Get the coefficient matrix
    • getValue

      public double getValue(int index, double x, double y, double z)
      Get the function value of a orbital at the position (x,y,z)
    • getValues

      public Vector getValues(int index, Matrix m)
      Get the function value of a orbital
    • getBasis

      public IBasis getBasis()
      Returns the basis set of this orbitals
    • getCountBasis

      public int getCountBasis()
      Set the count of bases
    • getCountOrbitals

      public int getCountOrbitals()
      Returns the count of orbitals
    • setCountElectrons

      public void setCountElectrons(int count)
      Sets the count of electrons, which occupies the orbitals
    • getCountElectrons

      public int getCountElectrons()
      Gets the count of electrons, which occupies the orbitals